[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate

C19H20N2O5 — CID 46660858

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OC(C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H20N2O5/c1-13-8-7-11-16(21(24)25)17(13)19(23)26-14(2)18(22)20(3)12-15-9-5-4-6-10-15/h4-11,14H,12H2,1-3H3
InChIKeyCABMTVLQTVGEEB-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.11
Rot. Bonds6

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate (PubChem CID 46660858) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
PubChem CID46660858
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OC(C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H20N2O5/c1-13-8-7-11-16(21(24)25)17(13)19(23)26-14(2)18(22)20(3)12-15-9-5-4-6-10-15/h4-11,14H,12H2,1-3H3
InChIKeyCABMTVLQTVGEEB-UHFFFAOYSA-N
XLogP3.11
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170411
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42970993
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
(2R)-N-benzyl-2-(2,3-dimethylphenoxy)-N-methylpropanamide
CID 28631292

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate (CID 46660858) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OC(C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
The InChIKey is CABMTVLQTVGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13-8-7-11-16(21(24)25)17(13)19(23)26-14(2)18(22)20(3)12-15-9-5-4-6-10-15/h4-11,14H,12H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 46660858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).